Structure of PDB 4q5j Chain A Binding Site BS02

Receptor Information
>4q5j Chain A (length=298) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLEVLFQGPHMAFEKPLRKLTFADLLQATNGFHNDSLIGSGGFGDVYKAI
LKDGSAVAIKKLIHVSDREFMAEMETIGKIKHRNLVPLLGYCKVGDERLL
VYEFMKYGSLEDVLKLNWSTRRKIAIGSARGLAFLHHNCSPHIIHRDMKS
SNVLLDENLEARVSDFGMARLMSAMDTHLSVSTLAGTPGYVPPEYYQSFR
CSTKGDVYSYGVVLLELLTGKRPTDSPDFGDNNLVGWVKQHAKLRISDVF
DPELMKEDPALEIELLQHLKVAVACLDDRAWRRPTMVQVMAMFKEIQA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4q5j Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4q5j Structural insights into the negative regulation of BRI1 signaling by BRI1-interacting protein BKI1.
Resolution2.772 Å
Binding residue
(original residue number in PDB)		G892 G893 A909 F958 M959 S963 D966 K1011 N1014 L1016 D1027
Binding residue
(residue number reindexed from 1)		G41 G42 A58 F104 M105 S109 D112 K149 N152 L154 D165
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D1009 K1011 S1013 N1014 D1027 M1037 T1049
Catalytic site (residue number reindexed from 1) D147 K149 S151 N152 D165 M175 T187
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4q5j, PDBe:4q5j, PDBj:4q5j
PDBsum4q5j
PubMed25331450
UniProtO22476|BRI1_ARATH Protein BRASSINOSTEROID INSENSITIVE 1 (Gene Name=BRI1)

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